# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c0f76746-3be3-4ff1-9503-b49bcdf4ef09/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for LiAlSe2 / Pna2_1 (33) / materials id 7117](https://mdr.nims.go.jp/datasets/34c50d40-41dc-4507-bca3-a1988f5e338a) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.814732710000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.293595160000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.517358520000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.586440640000000, 0.878705250000000, 0.004278070000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.413559360000000, 0.121294750000000, 0.504278070000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.913559360000000, 0.378705250000000, 0.504278070000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.086440640000000, 0.621294750000000, 0.004278070000000 ] mass: 6.941000 - symbol: Al # 5 coordinates: [ 0.573968190000000, 0.374022380000000, 0.999545720000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.426031810000000, 0.625977620000000, 0.499545720000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.926031810000000, 0.874022380000000, 0.499545720000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.073968190000000, 0.125977620000000, 0.999545720000000 ] mass: 26.981539 - symbol: Se # 9 coordinates: [ 0.908277270000000, 0.364120120000000, 0.114739820000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.091722730000000, 0.635879880000000, 0.614739820000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.591722730000000, 0.864120120000000, 0.614739820000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.408277270000000, 0.135879880000000, 0.114739820000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.563790250000000, 0.382427720000000, 0.631236390000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.436209750000000, 0.617572280000000, 0.131236390000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.936209750000000, 0.882427720000000, 0.131236390000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.063790250000000, 0.117572280000000, 0.631236390000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.146740898367531, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.120574971494027, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.153436395578250 ] # c*unit_cell: lattice: - [ 6.814732710000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.293595160000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.517358520000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.586440640000000, 0.878705250000000, 0.004278070000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.413559360000000, 0.121294750000000, 0.504278070000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.913559360000000, 0.378705250000000, 0.504278070000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.086440640000000, 0.621294750000000, 0.004278070000000 ] mass: 6.941000 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.573968190000000, 0.374022380000000, 0.999545720000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.426031810000000, 0.625977620000000, 0.499545720000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.926031810000000, 0.874022380000000, 0.499545720000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.073968190000000, 0.125977620000000, 0.999545720000000 ] mass: 26.981539 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.908277270000000, 0.364120120000000, 0.114739820000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.091722730000000, 0.635879880000000, 0.614739820000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.591722730000000, 0.864120120000000, 0.614739820000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.408277270000000, 0.135879880000000, 0.114739820000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.563790250000000, 0.382427720000000, 0.631236390000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.436209750000000, 0.617572280000000, 0.131236390000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.936209750000000, 0.882427720000000, 0.131236390000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.063790250000000, 0.117572280000000, 0.631236390000000 ] mass: 78.960000 reduced_to: 16supercell: lattice: - [ 13.629465420000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.587190320000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.034717040000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.293220320000000, 0.439352625000000, 0.002139035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.793220320000000, 0.439352625000000, 0.002139035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.293220320000000, 0.939352625000000, 0.002139035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.793220320000000, 0.939352625000000, 0.002139035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.293220320000000, 0.439352625000000, 0.502139035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.793220320000000, 0.439352625000000, 0.502139035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.293220320000000, 0.939352625000000, 0.502139035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.793220320000000, 0.939352625000000, 0.502139035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.206779680000000, 0.060647375000000, 0.252139035000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.706779680000000, 0.060647375000000, 0.252139035000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.206779680000000, 0.560647375000000, 0.252139035000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.706779680000000, 0.560647375000000, 0.252139035000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.206779680000000, 0.060647375000000, 0.752139035000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.706779680000000, 0.060647375000000, 0.752139035000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.206779680000000, 0.560647375000000, 0.752139035000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.706779680000000, 0.560647375000000, 0.752139035000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.456779680000000, 0.189352625000000, 0.252139035000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.956779680000000, 0.189352625000000, 0.252139035000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.456779680000000, 0.689352625000000, 0.252139035000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.956779680000000, 0.689352625000000, 0.252139035000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.456779680000000, 0.189352625000000, 0.752139035000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.956779680000000, 0.189352625000000, 0.752139035000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.456779680000000, 0.689352625000000, 0.752139035000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.956779680000000, 0.689352625000000, 0.752139035000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.043220320000000, 0.310647375000000, 0.002139035000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.543220320000000, 0.310647375000000, 0.002139035000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.043220320000000, 0.810647375000000, 0.002139035000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.543220320000000, 0.810647375000000, 0.002139035000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.043220320000000, 0.310647375000000, 0.502139035000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.543220320000000, 0.310647375000000, 0.502139035000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.043220320000000, 0.810647375000000, 0.502139035000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.543220320000000, 0.810647375000000, 0.502139035000000 ] mass: 6.941000 reduced_to: 25 - symbol: Al # 33 coordinates: [ 0.286984095000000, 0.187011190000000, 0.499772860000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 34 coordinates: [ 0.786984095000000, 0.187011190000000, 0.499772860000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 35 coordinates: [ 0.286984095000000, 0.687011190000000, 0.499772860000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 36 coordinates: [ 0.786984095000000, 0.687011190000000, 0.499772860000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 37 coordinates: [ 0.286984095000000, 0.187011190000000, 0.999772860000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 38 coordinates: [ 0.786984095000000, 0.187011190000000, 0.999772860000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 39 coordinates: [ 0.286984095000000, 0.687011190000000, 0.999772860000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 40 coordinates: [ 0.786984095000000, 0.687011190000000, 0.999772860000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 41 coordinates: [ 0.213015905000000, 0.312988810000000, 0.249772860000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 42 coordinates: [ 0.713015905000000, 0.312988810000000, 0.249772860000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 43 coordinates: [ 0.213015905000000, 0.812988810000000, 0.249772860000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 44 coordinates: [ 0.713015905000000, 0.812988810000000, 0.249772860000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 45 coordinates: [ 0.213015905000000, 0.312988810000000, 0.749772860000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 46 coordinates: [ 0.713015905000000, 0.312988810000000, 0.749772860000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 47 coordinates: [ 0.213015905000000, 0.812988810000000, 0.749772860000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 48 coordinates: [ 0.713015905000000, 0.812988810000000, 0.749772860000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 49 coordinates: [ 0.463015905000000, 0.437011190000000, 0.249772860000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 50 coordinates: [ 0.963015905000000, 0.437011190000000, 0.249772860000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 51 coordinates: [ 0.463015905000000, 0.937011190000000, 0.249772860000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 52 coordinates: [ 0.963015905000000, 0.937011190000000, 0.249772860000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 53 coordinates: [ 0.463015905000000, 0.437011190000000, 0.749772860000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 54 coordinates: [ 0.963015905000000, 0.437011190000000, 0.749772860000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 55 coordinates: [ 0.463015905000000, 0.937011190000000, 0.749772860000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 56 coordinates: [ 0.963015905000000, 0.937011190000000, 0.749772860000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 57 coordinates: [ 0.036984095000000, 0.062988810000000, 0.499772860000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 58 coordinates: [ 0.536984095000000, 0.062988810000000, 0.499772860000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 59 coordinates: [ 0.036984095000000, 0.562988810000000, 0.499772860000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 60 coordinates: [ 0.536984095000000, 0.562988810000000, 0.499772860000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 61 coordinates: [ 0.036984095000000, 0.062988810000000, 0.999772860000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 62 coordinates: [ 0.536984095000000, 0.062988810000000, 0.999772860000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 63 coordinates: [ 0.036984095000000, 0.562988810000000, 0.999772860000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 64 coordinates: [ 0.536984095000000, 0.562988810000000, 0.999772860000000 ] mass: 26.981539 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.454138635000000, 0.182060060000000, 0.057369910000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.954138635000000, 0.182060060000000, 0.057369910000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.454138635000000, 0.682060060000000, 0.057369910000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.954138635000000, 0.682060060000000, 0.057369910000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.454138635000000, 0.182060060000000, 0.557369910000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.954138635000000, 0.182060060000000, 0.557369910000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.454138635000000, 0.682060060000000, 0.557369910000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.954138635000000, 0.682060060000000, 0.557369910000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.045861365000000, 0.317939940000000, 0.307369910000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.545861365000000, 0.317939940000000, 0.307369910000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.045861365000000, 0.817939940000000, 0.307369910000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.545861365000000, 0.817939940000000, 0.307369910000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.045861365000000, 0.317939940000000, 0.807369910000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.545861365000000, 0.317939940000000, 0.807369910000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.045861365000000, 0.817939940000000, 0.807369910000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.545861365000000, 0.817939940000000, 0.807369910000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.295861365000000, 0.432060060000000, 0.307369910000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.795861365000000, 0.432060060000000, 0.307369910000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.295861365000000, 0.932060060000000, 0.307369910000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.795861365000000, 0.932060060000000, 0.307369910000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.295861365000000, 0.432060060000000, 0.807369910000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.795861365000000, 0.432060060000000, 0.807369910000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.295861365000000, 0.932060060000000, 0.807369910000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.795861365000000, 0.932060060000000, 0.807369910000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.204138635000000, 0.067939940000000, 0.057369910000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.704138635000000, 0.067939940000000, 0.057369910000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.204138635000000, 0.567939940000000, 0.057369910000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.704138635000000, 0.567939940000000, 0.057369910000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.204138635000000, 0.067939940000000, 0.557369910000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 94 coordinates: [ 0.704138635000000, 0.067939940000000, 0.557369910000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 95 coordinates: [ 0.204138635000000, 0.567939940000000, 0.557369910000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 96 coordinates: [ 0.704138635000000, 0.567939940000000, 0.557369910000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 97 coordinates: [ 0.281895125000000, 0.191213860000000, 0.315618195000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.781895125000000, 0.191213860000000, 0.315618195000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.281895125000000, 0.691213860000000, 0.315618195000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.781895125000000, 0.691213860000000, 0.315618195000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.281895125000000, 0.191213860000000, 0.815618195000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 102 coordinates: [ 0.781895125000000, 0.191213860000000, 0.815618195000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.281895125000000, 0.691213860000000, 0.815618195000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 104 coordinates: [ 0.781895125000000, 0.691213860000000, 0.815618195000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 105 coordinates: [ 0.218104875000000, 0.308786140000000, 0.065618195000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 106 coordinates: [ 0.718104875000000, 0.308786140000000, 0.065618195000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 107 coordinates: [ 0.218104875000000, 0.808786140000000, 0.065618195000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 108 coordinates: [ 0.718104875000000, 0.808786140000000, 0.065618195000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 109 coordinates: [ 0.218104875000000, 0.308786140000000, 0.565618195000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 110 coordinates: [ 0.718104875000000, 0.308786140000000, 0.565618195000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 111 coordinates: [ 0.218104875000000, 0.808786140000000, 0.565618195000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 112 coordinates: [ 0.718104875000000, 0.808786140000000, 0.565618195000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 113 coordinates: [ 0.468104875000000, 0.441213860000000, 0.065618195000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 114 coordinates: [ 0.968104875000000, 0.441213860000000, 0.065618195000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 115 coordinates: [ 0.468104875000000, 0.941213860000000, 0.065618195000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 116 coordinates: [ 0.968104875000000, 0.941213860000000, 0.065618195000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 117 coordinates: [ 0.468104875000000, 0.441213860000000, 0.565618195000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 118 coordinates: [ 0.968104875000000, 0.441213860000000, 0.565618195000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 119 coordinates: [ 0.468104875000000, 0.941213860000000, 0.565618195000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 120 coordinates: [ 0.968104875000000, 0.941213860000000, 0.565618195000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 121 coordinates: [ 0.031895125000000, 0.058786140000000, 0.315618195000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 122 coordinates: [ 0.531895125000000, 0.058786140000000, 0.315618195000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 123 coordinates: [ 0.031895125000000, 0.558786140000000, 0.315618195000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 124 coordinates: [ 0.531895125000000, 0.558786140000000, 0.315618195000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 125 coordinates: [ 0.031895125000000, 0.058786140000000, 0.815618195000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 126 coordinates: [ 0.531895125000000, 0.058786140000000, 0.815618195000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 127 coordinates: [ 0.031895125000000, 0.558786140000000, 0.815618195000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 128 coordinates: [ 0.531895125000000, 0.558786140000000, 0.815618195000000 ] mass: 78.960000 reduced_to: 121born_effective_charge:- # 1 (Li) - [ 0.944373450000000, -0.134458050000000, -0.030960670000000 ] - [ 0.037124350000000, 1.121449010000000, 0.093004250000000 ] - [ 0.074681750000000, -0.088201900000000, 1.048778070000000 ]- # 2 (Li) - [ 0.944373450000000, -0.134458050000000, 0.030960670000000 ] - [ 0.037124350000000, 1.121449010000000, -0.093004250000000 ] - [ -0.074681750000000, 0.088201900000000, 1.048778070000000 ]- # 3 (Li) - [ 0.944373450000000, 0.134458050000000, 0.030960670000000 ] - [ -0.037124350000000, 1.121449010000000, 0.093004250000000 ] - [ -0.074681750000000, -0.088201900000000, 1.048778070000000 ]- # 4 (Li) - [ 0.944373450000000, 0.134458050000000, -0.030960670000000 ] - [ -0.037124350000000, 1.121449010000000, -0.093004250000000 ] - [ 0.074681750000000, 0.088201900000000, 1.048778070000000 ]- # 5 (Al) - [ 2.464490300000000, 0.404321230000000, 0.111949720000000 ] - [ -0.274229350000000, 2.397575450000000, -0.410122660000000 ] - [ -0.160536320000000, 0.379717390000000, 2.550224470000000 ]- # 6 (Al) - [ 2.464490300000000, 0.404321230000000, -0.111949720000000 ] - [ -0.274229350000000, 2.397575450000000, 0.410122660000000 ] - [ 0.160536320000000, -0.379717390000000, 2.550224470000000 ]- # 7 (Al) - [ 2.464490300000000, -0.404321230000000, -0.111949720000000 ] - [ 0.274229350000000, 2.397575450000000, -0.410122660000000 ] - [ 0.160536320000000, 0.379717390000000, 2.550224470000000 ]- # 8 (Al) - [ 2.464490300000000, -0.404321230000000, 0.111949720000000 ] - [ 0.274229350000000, 2.397575450000000, 0.410122660000000 ] - [ -0.160536320000000, -0.379717390000000, 2.550224470000000 ]- # 9 (Se) - [ -2.104035860000000, 0.328293580000000, -0.081387700000000 ] - [ 0.403599660000000, -1.725423590000000, -0.146212220000000 ] - [ -0.022137390000000, -0.124901330000000, -1.478000120000000 ]- # 10 (Se) - [ -2.104035860000000, 0.328293580000000, 0.081387700000000 ] - [ 0.403599660000000, -1.725423590000000, 0.146212220000000 ] - [ 0.022137390000000, 0.124901330000000, -1.478000120000000 ]- # 11 (Se) - [ -2.104035860000000, -0.328293580000000, 0.081387700000000 ] - [ -0.403599660000000, -1.725423590000000, -0.146212220000000 ] - [ 0.022137390000000, -0.124901330000000, -1.478000120000000 ]- # 12 (Se) - [ -2.104035860000000, -0.328293580000000, -0.081387700000000 ] - [ -0.403599660000000, -1.725423590000000, 0.146212220000000 ] - [ -0.022137390000000, 0.124901330000000, -1.478000120000000 ]- # 13 (Se) - [ -1.304827890000000, 0.085953200000000, -0.139190270000000 ] - [ 0.287573310000000, -1.793600870000000, 0.379253260000000 ] - [ -0.129204410000000, 0.374391870000000, -2.121002420000000 ]- # 14 (Se) - [ -1.304827890000000, 0.085953200000000, 0.139190270000000 ] - [ 0.287573310000000, -1.793600870000000, -0.379253260000000 ] - [ 0.129204410000000, -0.374391870000000, -2.121002420000000 ]- # 15 (Se) - [ -1.304827890000000, -0.085953200000000, 0.139190270000000 ] - [ -0.287573310000000, -1.793600870000000, 0.379253260000000 ] - [ 0.129204410000000, 0.374391870000000, -2.121002420000000 ]- # 16 (Se) - [ -1.304827890000000, -0.085953200000000, -0.139190270000000 ] - [ -0.287573310000000, -1.793600870000000, -0.379253260000000 ] - [ -0.129204410000000, -0.374391870000000, -2.121002420000000 ]dielectric_constant: - [ 5.191529090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.159238510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.282309810000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0227998800000000, 0.0012450300000000, 0.0042480500000000 ] - [ 0.0052352900000000, 0.0019238300000000, 0.0050966100000000 ] - 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